ethyl (1R)-1-but-3-enyl-4-hydroxy-2,6,6-trimethylcyclohex-2-ene-1-carboxylate

C16H26O3 — CID 134858455

IUPACethyl (1R)-1-but-3-enyl-4-hydroxy-2,6,6-trimethylcyclohex-2-ene-1-carboxylate
SMILESC=CCC[C@]1(C(=O)OCC)C(C)=CC(O)CC1(C)C
InChIInChI=1S/C16H26O3/c1-6-8-9-16(14(18)19-7-2)12(3)10-13(17)11-15(16,4)5/h6,10,13,17H,1,7-9,11H2,2-5H3/t13?,16-/m1/s1
InChIKeyKNXCKVUONCWSTE-FQNRMIAFSA-N
MW266.38 g/mol
LogP3.24
Rot. Bonds5

About ethyl (1R)-1-but-3-enyl-4-hydroxy-2,6,6-trimethylcyclohex-2-ene-1-carboxylate

ethyl (1R)-1-but-3-enyl-4-hydroxy-2,6,6-trimethylcyclohex-2-ene-1-carboxylate (PubChem CID 134858455) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl (1R)-1-but-3-enyl-4-hydroxy-2,6,6-trimethylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-1-but-3-enyl-4-hydroxy-2,6,6-trimethylcyclohex-2-ene-1-carboxylate
PubChem CID134858455
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl (1R)-1-but-3-enyl-4-hydroxy-2,6,6-trimethylcyclohex-2-ene-1-carboxylate
SMILESC=CCC[C@]1(C(=O)OCC)C(C)=CC(O)CC1(C)C
InChIInChI=1S/C16H26O3/c1-6-8-9-16(14(18)19-7-2)12(3)10-13(17)11-15(16,4)5/h6,10,13,17H,1,7-9,11H2,2-5H3/t13?,16-/m1/s1
InChIKeyKNXCKVUONCWSTE-FQNRMIAFSA-N
XLogP3.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-1-but-3-enyl-4-hydroxy-2,6,6-trimethylcyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl (1R)-1-but-3-enyl-4-hydroxy-2,6,6-trimethylcyclohex-2-ene-1-carboxylate (CID 134858455) is ethyl (1R)-1-but-3-enyl-4-hydroxy-2,6,6-trimethylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R)-1-but-3-enyl-4-hydroxy-2,6,6-trimethylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1R)-1-but-3-enyl-4-hydroxy-2,6,6-trimethylcyclohex-2-ene-1-carboxylate is C=CCC[C@]1(C(=O)OCC)C(C)=CC(O)CC1(C)C.
What is the InChIKey of ethyl (1R)-1-but-3-enyl-4-hydroxy-2,6,6-trimethylcyclohex-2-ene-1-carboxylate?
The InChIKey is KNXCKVUONCWSTE-FQNRMIAFSA-N. The full InChI is InChI=1S/C16H26O3/c1-6-8-9-16(14(18)19-7-2)12(3)10-13(17)11-15(16,4)5/h6,10,13,17H,1,7-9,11H2,2-5H3/t13?,16-/m1/s1.
What are the key properties of ethyl (1R)-1-but-3-enyl-4-hydroxy-2,6,6-trimethylcyclohex-2-ene-1-carboxylate?
ethyl (1R)-1-but-3-enyl-4-hydroxy-2,6,6-trimethylcyclohex-2-ene-1-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-1-but-3-enyl-4-hydroxy-2,6,6-trimethylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 134858455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).